9,9-bis(4-amino-3,5-diethylphenyl)fluorene-4-carboxylic acid

C34H36N2O2 — CID 139612538

IUPAC9,9-bis(4-amino-3,5-diethylphenyl)fluorene-4-carboxylic acid
SMILESCCc1cc(C2(c3cc(CC)c(N)c(CC)c3)c3ccccc3-c3c(C(=O)O)cccc32)cc(CC)c1N
InChIInChI=1S/C34H36N2O2/c1-5-20-16-24(17-21(6-2)31(20)35)34(25-18-22(7-3)32(36)23(8-4)19-25)28-14-10-9-12-26(28)30-27(33(37)38)13-11-15-29(30)34/h9-19H,5-8,35-36H2,1-4H3,(H,37,38)
InChIKeySJOQSIYEIHPNFO-UHFFFAOYSA-N
MW504.67 g/mol
LogP7.16
Rot. Bonds7

About 9,9-bis(4-amino-3,5-diethylphenyl)fluorene-4-carboxylic acid

9,9-bis(4-amino-3,5-diethylphenyl)fluorene-4-carboxylic acid (PubChem CID 139612538) has the molecular formula C34H36N2O2 and a molecular weight of 504.67 g/mol. Its IUPAC name is 9,9-bis(4-amino-3,5-diethylphenyl)fluorene-4-carboxylic acid.

Molecular Properties

Compound Name9,9-bis(4-amino-3,5-diethylphenyl)fluorene-4-carboxylic acid
PubChem CID139612538
Molecular FormulaC34H36N2O2
Molecular Weight504.67 g/mol
Exact Mass504.28
IUPAC Name9,9-bis(4-amino-3,5-diethylphenyl)fluorene-4-carboxylic acid
SMILESCCc1cc(C2(c3cc(CC)c(N)c(CC)c3)c3ccccc3-c3c(C(=O)O)cccc32)cc(CC)c1N
InChIInChI=1S/C34H36N2O2/c1-5-20-16-24(17-21(6-2)31(20)35)34(25-18-22(7-3)32(36)23(8-4)19-25)28-14-10-9-12-26(28)30-27(33(37)38)13-11-15-29(30)34/h9-19H,5-8,35-36H2,1-4H3,(H,37,38)
InChIKeySJOQSIYEIHPNFO-UHFFFAOYSA-N
XLogP7.16
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

9,9-bis[4-(2-aminophenoxy)phenyl]fluorene-4-carboxylic acid
CID 139816347
bis(9,9'-spirobi[fluorene]-4'-yl)methanone
CID 90059622
9,9-diphenylfluorene-1-carboxylic acid
CID 140854429
4-(3-methylpent-2-en-2-yl)-9-(2-methylphenyl)-9-phenylfluorene
CID 145306340
4-methyl-9,9-diphenylfluorene
CID 123595050
(9,9-diphenylfluoren-4-yl)boronic acid
CID 119081433
2-(2-propanoylphenyl)benzoic acid
CID 15194783
2,7-diamino-9,9-bis(3-aminophenyl)fluorene-4-carboxylic acid
CID 139817208
3-[4-[9-[4-(2,3-dicarboxyphenyl)phenyl]fluoren-9-yl]phenyl]phthalic acid
CID 174656697
2-(2-carboxyphenyl)benzene-1,3-dicarboxylic acid
CID 101121393
2-amino-3-(2,6-dimethylphenyl)benzoic acid
CID 70207656
[5-[9-[3-(acetyloxymethyl)-4-hydroxy-5-methylphenyl]fluoren-9-yl]-2-hydroxy-3-methylphenyl]methyl acetate
CID 122578306

Frequently Asked Questions

What is the IUPAC name of 9,9-bis(4-amino-3,5-diethylphenyl)fluorene-4-carboxylic acid?
The IUPAC name of 9,9-bis(4-amino-3,5-diethylphenyl)fluorene-4-carboxylic acid (CID 139612538) is 9,9-bis(4-amino-3,5-diethylphenyl)fluorene-4-carboxylic acid.
What is the SMILES notation for 9,9-bis(4-amino-3,5-diethylphenyl)fluorene-4-carboxylic acid?
The canonical SMILES for 9,9-bis(4-amino-3,5-diethylphenyl)fluorene-4-carboxylic acid is CCc1cc(C2(c3cc(CC)c(N)c(CC)c3)c3ccccc3-c3c(C(=O)O)cccc32)cc(CC)c1N.
What is the InChIKey of 9,9-bis(4-amino-3,5-diethylphenyl)fluorene-4-carboxylic acid?
The InChIKey is SJOQSIYEIHPNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O2/c1-5-20-16-24(17-21(6-2)31(20)35)34(25-18-22(7-3)32(36)23(8-4)19-25)28-14-10-9-12-26(28)30-27(33(37)38)13-11-15-29(30)34/h9-19H,5-8,35-36H2,1-4H3,(H,37,38).
What are the key properties of 9,9-bis(4-amino-3,5-diethylphenyl)fluorene-4-carboxylic acid?
9,9-bis(4-amino-3,5-diethylphenyl)fluorene-4-carboxylic acid has a molecular weight of 504.67 g/mol, XLogP of 7.16, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-bis(4-amino-3,5-diethylphenyl)fluorene-4-carboxylic acid is sourced from PubChem (CID 139612538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).